Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_NaCrNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61458241 _cell_length_b 2.61458241 _cell_length_c 8.02907397 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCrNi2 _chemical_formula_sum 'Na1 Cr1 Ni2' _cell_volume 54.88708029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 4.01453699 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.30729121 1.30729121 2.40273780 1 Ni Ni3 1 1.30729121 1.30729121 5.62633617 1 [/CIF]
CrNaNi2
P4/mmm
123
tetragonal
4/mmm
5,819.991354
false
[CIF] data_Ga2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33766848 _cell_length_b 4.29960392 _cell_length_c 11.19071485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Te _chemical_formula_sum 'Ga8 Te4' _cell_volume 304.94098413 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 3.28282038 1.07490098 3.37913002 1 Ga Ga1 1 6.22368234 3.22470294 8.97448744 1 Ga Ga2 1 0.11398614 1.07490098 2.21622741 1 Ga Ga3 1 3.05484810 3.22470294 7.81158483 1 Ga Ga4 1 4.43334519 1.07490098 9.97541855 1 Ga Ga5 1 5.07315753 3.22470294 4.38006112 1 Ga Ga6 1 1.26451095 1.07490098 6.81065373 1 Ga Ga7 1 1.90432329 3.22470294 1.21529630 1 Te Te8 1 1.53829493 1.07490098 10.40377964 1 Te Te9 1 1.63053931 3.22470294 4.80842222 1 Te Te10 1 4.70712917 1.07490098 6.38229263 1 Te Te11 1 4.79937355 3.22470294 0.78693521 1 [/CIF]
Ga8Te4
Pnma
62
orthorhombic
mmm
5,816.736204
false
[CIF] data_VIrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09011552 _cell_length_b 6.07790898 _cell_length_c 2.83917422 _cell_angle_alpha 76.74640860 _cell_angle_beta 76.26733909 _cell_angle_gamma 26.98625232 _symmetry_Int_Tables_number 1 _chemical_formula_structural VIrAu _chemical_formula_sum 'V1 Ir1 Au1' _cell_volume 46.28786958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 1.98901744 2.02601083 0.06507549 1 Ir Ir1 1 1.98901744 2.02601083 3.61610680 1 V V2 1 1.98901744 2.02601083 7.80529438 1 [/CIF]
AuIrV
Fmm2
42
orthorhombic
mm2
15,789.12311
false
[CIF] data_CdB2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36444848 _cell_length_b 3.36444848 _cell_length_c 5.65905585 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.33670709 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdB2Pb _chemical_formula_sum 'Cd1 B2 Pb1' _cell_volume 62.80792373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 2.13241502 0.00000000 4.56103417 1 B B1 1 2.13241502 0.00000000 1.09802168 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 2.82952792 1 [/CIF]
B2CdPb
Cmmm
65
orthorhombic
mmm
9,021.643985
false
[CIF] data_LiCo2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59304757 _cell_length_b 4.59304757 _cell_length_c 4.59304757 _cell_angle_alpha 136.36608293 _cell_angle_beta 136.36608293 _cell_angle_gamma 63.41487026 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCo2Cu _chemical_formula_sum 'Li1 Co2 Cu1' _cell_volume 45.54201291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.70697230 0.00000000 1.95375133 1 Co Co1 1 0.00000000 1.70697230 1.95375134 1 Cu Cu2 1 0.00000000 -0.00000000 3.90750267 1 Li Li3 1 0.00000000 0.00000000 -0.00000000 1 [/CIF]
Co2CuLi
I4/mmm
139
tetragonal
4/mmm
6,867.684199
false
[CIF] data_NpMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24690144 _cell_length_b 3.24690144 _cell_length_c 3.24690144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpMn _chemical_formula_sum 'Np1 Mn1' _cell_volume 34.23003296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Np Np1 1 1.62345072 1.62345072 1.62345072 1 [/CIF]
MnNp
Pm-3m
221
cubic
m-3m
14,162.257141
false
[CIF] data_InCuB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19916587 _cell_length_b 4.19916587 _cell_length_c 4.19916587 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuB2 _chemical_formula_sum 'In1 Cu1 B2' _cell_volume 52.35692008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 1.48462933 1.48462933 1.48462933 1 Cu Cu2 1 2.96925866 2.96925866 2.96925866 1 In In3 1 4.45388799 4.45388799 4.45388799 1 [/CIF]
B2CuIn
F-43m
216
cubic
-43m
6,342.70628
false
[CIF] data_La3InGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.95936490 _cell_length_b 11.95003167 _cell_length_c 12.35165051 _cell_angle_alpha 58.93245812 _cell_angle_beta 58.85831891 _cell_angle_gamma 62.20922297 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3InGe _chemical_formula_sum 'La24 In8 Ge8' _cell_volume 1245.35982848 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 8.72754600 8.74032100 5.84451725 1 La La1 1 8.72754600 8.74032100 14.03962779 1 La La2 1 8.72754600 8.74032100 10.53981021 1 La La3 1 8.72754600 8.74032100 2.29745271 1 La La4 1 11.94458055 6.67564741 5.97093633 1 La La5 1 5.51051145 10.80499459 5.97093633 1 La La6 1 2.01830611 5.52397028 5.91252250 1 La La7 1 6.70923989 3.21635072 5.91252250 1 La La8 1 15.43678589 14.26429128 14.07543850 1 La La9 1 10.74585211 11.95667172 14.07543850 1 La La10 1 5.51051145 6.67564741 5.97093633 1 La La11 1 11.94458055 10.80499459 5.97093633 1 La La12 1 5.55272659 10.80946963 10.38200471 1 La La13 1 11.90236541 6.67117237 10.38200471 1 La La14 1 15.42675794 12.00419285 10.37131946 1 La La15 1 10.75588006 14.21677015 10.37131946 1 La La16 1 2.02833406 3.26387185 2.20840346 1 La La17 1 6.69921194 5.47644915 2.20840346 1 La La18 1 11.90236541 10.80946963 10.38200471 1 La La19 1 5.55272659 6.67117237 10.38200471 1 La La20 1 8.72754600 11.67178096 8.21675043 1 La La21 1 8.72754600 5.80886104 8.21675043 1 La La22 1 14.53355470 8.74032100 8.16054059 1 La La23 1 2.92153730 8.74032100 8.16054059 1 In In24 1 4.36377300 4.37016050 0.00057140 1 In In25 1 13.09131900 13.11048150 8.16348740 1 In In26 1 5.67205833 8.74032100 3.30156484 1 In In27 1 11.78303367 8.74032100 3.30156484 1 In In28 1 8.72754600 5.67433002 4.85573507 1 In In29 1 8.72754600 11.80631198 4.85573507 1 In In30 1 11.77441086 8.74032100 13.00919841 1 In In31 1 5.68068114 8.74032100 13.00919841 1 Ge Ge32 1 8.72754600 2.10147034 8.16025489 1 Ge Ge33 1 8.72754600 15.37917166 8.16025489 1 Ge Ge34 1 6.63682745 8.74032100 8.17147074 1 Ge Ge35 1 10.81826455 8.74032100 8.17147074 1 Ge Ge36 1 13.09131900 13.11048150 12.24154963 1 Ge Ge37 1 4.36377300 4.37016050 4.07863363 1 Ge Ge38 1 8.72754600 11.81583019 11.42253162 1 Ge Ge39 1 8.72754600 5.66481181 11.42253162 1 [/CIF]
Ge8In8La24
Fmm2
42
orthorhombic
mm2
6,444.757172
false
[CIF] data_MnAgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45675783 _cell_length_b 3.68115999 _cell_length_c 6.66097629 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.26660000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAgBr2 _chemical_formula_sum 'Mn1 Ag1 Br2' _cell_volume 104.35540982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.23982923 0.00000000 3.18039633 1 Br Br1 1 -0.85769301 1.84057999 4.93737041 1 Br Br2 1 3.33735147 1.84057999 1.42342225 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgBr2Mn
P2/m
10
monoclinic
2/m
5,133.548497
false
[CIF] data_TaCrHgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54368928 _cell_length_b 4.54368928 _cell_length_c 4.54368928 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCrHgP _chemical_formula_sum 'Ta1 Cr1 Hg1 P1' _cell_volume 66.33013431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 4.81931026 4.81931026 4.81931026 1 Cr Cr2 1 3.21287350 3.21287350 3.21287350 1 Hg Hg3 1 1.60643675 1.60643675 1.60643675 1 [/CIF]
CrHgPTa
F-43m
216
cubic
-43m
11,628.700293
false
[CIF] data_NaScRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29191676 _cell_length_b 3.29191676 _cell_length_c 7.60200215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScRu2 _chemical_formula_sum 'Na1 Sc1 Ru2' _cell_volume 82.38073799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 6.04191524 1 Ru Ru1 1 1.64595838 1.64595838 0.54739980 1 Ru Ru2 1 0.00000000 0.00000000 1.67428343 1 Sc Sc3 1 1.64595838 1.64595838 3.13940476 1 [/CIF]
NaRu2Sc
P4mm
99
tetragonal
4mm
5,444.086033
false
[CIF] data_InTcIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88472740 _cell_length_b 2.88472740 _cell_length_c 6.87000030 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTcIr _chemical_formula_sum 'In1 Tc1 Ir1' _cell_volume 49.51045832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 -0.00000001 1.66549815 6.86675120 1 Ir Ir1 1 1.44236368 0.83274908 2.41281713 1 Tc Tc2 1 0.00000000 0.00000000 4.46043226 1 [/CIF]
InIrTc
P3m1
156
trigonal
3m
13,614.925898
false
[CIF] data_CdSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82659961 _cell_length_b 5.82659961 _cell_length_c 4.34905304 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.29175362 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSi3 _chemical_formula_sum 'Cd2 Si6' _cell_volume 145.27161556 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.73388987 -1.18481940 3.26178978 1 Cd Cd1 1 3.73388987 1.18481940 1.08726326 1 Si Si2 1 3.73388987 3.22982318 3.26178978 1 Si Si3 1 3.73388987 -3.22982318 1.08726326 1 Si Si4 1 5.93593402 0.75109929 3.26178978 1 Si Si5 1 1.53184572 -0.75109929 1.08726326 1 Si Si6 1 5.93593402 -0.75109929 1.08726326 1 Si Si7 1 1.53184572 0.75109929 3.26178978 1 [/CIF]
Cd2Si6
Cmcm
63
orthorhombic
mmm
4,496.047843
false
[CIF] data_ZnAsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08141762 _cell_length_b 3.08141762 _cell_length_c 7.59468490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAsSe _chemical_formula_sum 'Zn1 As1 Se1' _cell_volume 62.45130460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 -0.00000002 1.77905730 7.07879238 1 Se Se1 1 1.54070880 0.88952866 3.05119830 1 Zn Zn2 1 0.00000000 0.00000000 5.05937911 1 [/CIF]
AsSeZn
P3m1
156
trigonal
3m
5,830.021567
false
[CIF] data_Ta3NbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85024227 _cell_length_b 4.85024227 _cell_length_c 4.85024227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3NbC _chemical_formula_sum 'Ta3 Nb1 C1' _cell_volume 114.10122224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 2.42512114 2.42512114 2.42512114 1 C C1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 2.42512114 0.00000000 2.42512114 1 Ta Ta3 1 2.42512114 2.42512114 0.00000000 1 Ta Ta4 1 0.00000000 2.42512114 2.42512114 1 [/CIF]
CNbTa3
Pm-3m
221
cubic
m-3m
9,426.99789
false
[CIF] data_BaCuTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47765860 _cell_length_b 6.47765860 _cell_length_c 6.47765860 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuTe4 _chemical_formula_sum 'Ba1 Cu1 Te4' _cell_volume 192.19370852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 6.87059448 6.87059448 6.87059448 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 3.42462541 5.73616723 5.73616723 1 Te Te3 1 5.73616723 5.73616723 3.42462541 1 Te Te4 1 5.73616723 3.42462541 5.73616723 1 Te Te5 1 3.42462541 3.42462541 3.42462541 1 [/CIF]
BaCuTe4
F-43m
216
cubic
-43m
6,145.344781
false
[CIF] data_ZnCuAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16685523 _cell_length_b 4.16685523 _cell_length_c 4.16685523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCuAs _chemical_formula_sum 'Zn1 Cu1 As1' _cell_volume 51.15760900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 2.94641159 2.94641159 2.94641159 1 Cu Cu1 1 -0.00000000 -0.00000000 -0.00000000 1 Zn Zn2 1 1.47320579 1.47320579 1.47320579 1 [/CIF]
AsCuZn
F-43m
216
cubic
-43m
6,616.745975
false
[CIF] data_InTe3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29116085 _cell_length_b 5.29116085 _cell_length_c 5.29116085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTe3Ru _chemical_formula_sum 'In1 Te3 Ru1' _cell_volume 148.13336641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.00000000 2.64558042 0.00000000 1 Te Te2 1 0.00000000 0.00000000 2.64558042 1 Te Te3 1 2.64558042 0.00000000 0.00000000 1 In In4 1 2.64558042 2.64558042 2.64558042 1 [/CIF]
InRuTe3
Pm-3m
221
cubic
m-3m
6,711.147102
false
[CIF] data_PbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20959174 _cell_length_b 3.20959174 _cell_length_c 3.20959174 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbO _chemical_formula_sum 'Pb1 O1' _cell_volume 33.06354228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 1.60479587 1.60479587 1.60479587 1 [/CIF]
OPb
Pm-3m
221
cubic
m-3m
11,209.843519
false
[CIF] data_BaLu2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54807294 _cell_length_b 5.54807294 _cell_length_c 5.54807294 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLu2In _chemical_formula_sum 'Ba1 Lu2 In1' _cell_volume 120.75677025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.92308000 3.92308000 3.92308000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Lu Lu2 1 1.96154000 1.96154000 1.96154000 1 Lu Lu3 1 5.88462000 5.88462000 5.88462000 1 [/CIF]
BaInLu2
Fm-3m
225
cubic
m-3m
8,279.246243
false
[CIF] data_Be2ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15232627 _cell_length_b 4.15232627 _cell_length_c 4.15232627 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2ZnGa _chemical_formula_sum 'Be2 Zn1 Ga1' _cell_volume 50.62434459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 4.40420709 4.40420709 4.40420709 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 1.46806903 1.46806903 1.46806903 1 Zn Zn3 1 2.93613806 2.93613806 2.93613806 1 [/CIF]
Be2GaZn
F-43m
216
cubic
-43m
5,022.760732
false
[CIF] data_ZnSn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01844417 _cell_length_b 5.01844417 _cell_length_c 3.55267236 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSn2Au _chemical_formula_sum 'Zn1 Sn2 Au1' _cell_volume 89.47327850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.50922209 2.50922209 0.00000000 1 Sn Sn1 1 2.50922209 0.00000000 1.77633618 1 Sn Sn2 1 0.00000000 2.50922209 1.77633618 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuSn2Zn
P4/mmm
123
tetragonal
4/mmm
9,275.192838
false
[CIF] data_KAlMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47838412 _cell_length_b 3.47838412 _cell_length_c 7.73066140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlMo2 _chemical_formula_sum 'K1 Al1 Mo2' _cell_volume 93.53447893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.00000000 0.00000000 3.86533070 1 Mo Mo2 1 1.73919206 1.73919206 6.62827241 1 Mo Mo3 1 1.73919206 1.73919206 1.10238899 1 [/CIF]
AlKMo2
P4/mmm
123
tetragonal
4/mmm
4,580.330335
false
[CIF] data_HfMgIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26088157 _cell_length_b 5.26088157 _cell_length_c 3.23559095 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMgIn2 _chemical_formula_sum 'Hf1 Mg1 In2' _cell_volume 89.55104593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 2.63044078 2.63044078 0.00000000 1 In In1 1 2.63044078 0.00000000 1.61779548 1 In In2 1 0.00000000 2.63044078 1.61779548 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfIn2Mg
P4/mmm
123
tetragonal
4/mmm
8,018.539166
false
[CIF] data_Mn3H2Se3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46156400 _cell_length_b 8.46262857 _cell_length_c 9.12874751 _cell_angle_alpha 65.63018686 _cell_angle_beta 68.89062140 _cell_angle_gamma 68.02033113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3H2Se3O10 _chemical_formula_sum 'Mn6 H4 Se6 O20' _cell_volume 535.53737738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 10.60209950 6.62477054 3.40673957 1 Mn Mn1 1 4.31455050 3.95778446 4.65828643 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 7.45832500 5.29127750 4.03251300 1 Mn Mn4 1 9.89957245 3.23681744 1.61742483 1 Mn Mn5 1 5.01707755 7.34573756 6.44760117 1 H H6 1 3.06852175 1.45564398 3.21300151 1 H H7 1 11.84812825 9.12691102 4.85202449 1 H H8 1 5.13293044 8.43187678 2.43549268 1 H H9 1 9.78371956 2.15067822 5.62953332 1 Se Se10 1 6.48491429 4.17541419 7.25346663 1 Se Se11 1 8.43173571 6.40714081 0.81155937 1 Se Se12 1 7.20813479 2.12794113 2.50940058 1 Se Se13 1 7.70851521 8.45461387 5.55562542 1 Se Se14 1 10.61034971 5.47034962 6.29293010 1 Se Se15 1 4.30630029 5.11220538 1.77209590 1 O O16 1 2.46191047 1.42822142 2.42004816 1 O O17 1 12.45473953 9.15433358 5.64497784 1 O O18 1 5.37657814 2.95271016 7.63016786 1 O O19 1 9.54007186 7.62984484 0.43485814 1 O O20 1 6.25285123 4.27185702 5.51995381 1 O O21 1 8.66379877 6.31069798 2.54507219 1 O O22 1 5.70667341 5.66441029 7.74413475 1 O O23 1 9.20997659 4.91814471 0.32089125 1 O O24 1 5.49015104 4.89429665 3.00379474 1 O O25 1 9.42649896 5.68825835 5.06123126 1 O O26 1 2.98327381 4.40847534 2.70471131 1 O O27 1 11.93337619 6.17407966 5.36031469 1 O O28 1 3.78989339 6.75828374 1.94380837 1 O O29 1 11.12675661 3.82427126 6.12121763 1 O O30 1 6.71861320 7.16740092 4.93462648 1 O O31 1 8.19803680 3.41515408 3.13039952 1 O O32 1 6.64790146 8.76286590 6.91295317 1 O O33 1 8.26874854 1.81968910 1.15207283 1 O O34 1 4.20697638 1.87108984 4.42598949 1 O O35 1 10.70967362 8.71146516 3.63903651 1 [/CIF]
H4Mn6O20Se6
P-1
2
triclinic
-1
3,495.750543
false
[CIF] data_LaAg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10543584 _cell_length_b 7.10543584 _cell_length_c 7.10543584 _cell_angle_alpha 145.47882672 _cell_angle_beta 145.47882672 _cell_angle_gamma 49.62153386 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAg4 _chemical_formula_sum 'La1 Ag4' _cell_volume 114.67314378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.10831093 0.00000000 3.22479722 1 Ag Ag1 1 -0.00000000 0.00000000 5.08828913 1 Ag Ag2 1 0.00000000 0.00000000 7.81089977 1 Ag Ag3 1 -0.00000000 2.10831093 3.22479723 1 La La4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag4La
I4/mmm
139
tetragonal
4/mmm
8,259.435198
false
[CIF] data_Tl2NiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30695463 _cell_length_b 3.30695463 _cell_length_c 8.42447143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2NiHg _chemical_formula_sum 'Tl2 Ni1 Hg1' _cell_volume 92.12958928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 1.65347731 1.65347731 4.72136216 1 Ni Ni1 1 0.00000000 0.00000000 6.20679015 1 Tl Tl2 1 1.65347731 1.65347731 7.87585283 1 Tl Tl3 1 0.00000000 0.00000000 2.25717343 1 [/CIF]
HgNiTl2
P4mm
99
tetragonal
4mm
12,040.899478
false
[CIF] data_InOsRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49263743 _cell_length_b 4.49263743 _cell_length_c 4.49263743 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InOsRuW _chemical_formula_sum 'In1 Os1 Ru1 W1' _cell_volume 64.11935050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 4.76516159 4.76516159 4.76516159 1 Os Os1 1 3.17677439 3.17677439 3.17677439 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.58838720 1.58838720 1.58838720 1 [/CIF]
InOsRuW
F-43m
216
cubic
-43m
15,278.512633
false
[CIF] data_PBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35527200 _cell_length_b 10.97076500 _cell_length_c 6.96102800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PBr3 _chemical_formula_sum 'P4 Br12' _cell_volume 714.44156299 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.46228141 2.74269125 0.19768623 1 P P1 1 4.21535459 8.22807375 3.67820023 1 P P2 1 5.13991741 2.74269125 3.28282777 1 P P3 1 8.89299059 8.22807375 6.76334177 1 Br Br4 1 1.67215196 1.00446130 0.96382394 1 Br Br5 1 3.00548404 9.96630370 4.44433794 1 Br Br6 1 6.34978796 4.48092120 2.51669006 1 Br Br7 1 7.68312004 6.48984380 5.99720406 1 Br Br8 1 7.68312004 9.96630370 5.99720406 1 Br Br9 1 6.34978796 1.00446130 2.51669006 1 Br Br10 1 3.00548404 6.48984380 4.44433794 1 Br Br11 1 1.67215196 4.48092120 0.96382394 1 Br Br12 1 0.97843983 2.74269125 4.96711114 1 Br Br13 1 3.69919617 8.22807375 1.48659714 1 Br Br14 1 5.65607583 2.74269125 5.47443086 1 Br Br15 1 8.37683217 8.22807375 1.99391686 1 [/CIF]
Br12P4
Pnma
62
orthorhombic
mmm
2,516.562898
false
[CIF] data_SrAl2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27284731 _cell_length_b 3.27284731 _cell_length_c 7.35969961 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl2Fe _chemical_formula_sum 'Sr1 Al2 Fe1' _cell_volume 78.83363935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.53274039 1 Al Al1 1 1.63642365 1.63642365 2.18981945 1 Fe Fe2 1 0.00000000 0.00000000 2.99487800 1 Sr Sr3 1 1.63642365 1.63642365 5.32211158 1 [/CIF]
Al2FeSr
P4mm
99
tetragonal
4mm
4,158.615099
false
[CIF] data_LaSc2Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51427042 _cell_length_b 4.51427042 _cell_length_c 4.75978747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSc2Ta _chemical_formula_sum 'La1 Sc2 Ta1' _cell_volume 96.99798286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 0.00000000 2.25713521 2.37989374 1 Sc Sc2 1 2.25713521 0.00000000 2.37989374 1 Ta Ta3 1 2.25713521 2.25713521 0.00000000 1 [/CIF]
LaSc2Ta
P4/mmm
123
tetragonal
4/mmm
7,015.56548
false
[CIF] data_Ba2PmZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02248078 _cell_length_b 6.02248078 _cell_length_c 6.02248078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PmZn _chemical_formula_sum 'Ba2 Pm1 Zn1' _cell_volume 154.45830707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 6.38780550 6.38780550 6.38780550 1 Ba Ba1 1 2.12926850 2.12926850 2.12926850 1 Pm Pm2 1 4.25853700 4.25853700 4.25853700 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2PmZn
Fm-3m
225
cubic
m-3m
5,214.468039
false
[CIF] data_Sr2AsIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45166762 _cell_length_b 4.45166762 _cell_length_c 8.12602620 _cell_angle_alpha 98.35147607 _cell_angle_beta 98.35147607 _cell_angle_gamma 43.45467643 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2AsIr _chemical_formula_sum 'Sr2 As1 Ir1' _cell_volume 109.39542657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 3.50013884 -0.00000000 4.01304301 1 Sr Sr2 1 5.88517903 0.00000000 2.10564784 1 Sr Sr3 1 1.11509866 0.00000000 5.92043818 1 [/CIF]
AsIrSr2
C2/m
12
monoclinic
2/m
6,714.969451
false
[CIF] data_SCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27323040 _cell_length_b 3.27323040 _cell_length_c 4.00927847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SCl _chemical_formula_sum 'S1 Cl1' _cell_volume 37.20060520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 -0.00000002 1.88980046 2.00463923 1 S S1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClS
P-6m2
187
hexagonal
-6m2
3,013.852653
false
[CIF] data_MgRhBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08398286 _cell_length_b 5.08398286 _cell_length_c 5.08398286 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRhBr3 _chemical_formula_sum 'Mg1 Rh1 Br3' _cell_volume 131.40510365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 2.54199143 2.54199143 2.54199143 1 Br Br2 1 2.54199143 0.00000000 2.54199143 1 Br Br3 1 2.54199143 2.54199143 0.00000000 1 Br Br4 1 0.00000000 2.54199143 2.54199143 1 [/CIF]
Br3MgRh
Pm-3m
221
cubic
m-3m
4,636.723603
false
[CIF] data_Eu2MnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93374068 _cell_length_b 4.93374068 _cell_length_c 4.93374068 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2MnTc _chemical_formula_sum 'Eu2 Mn1 Tc1' _cell_volume 84.92077690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 5.23302223 5.23302223 5.23302223 1 Eu Eu1 1 1.74434075 1.74434074 1.74434075 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 3.48868149 3.48868149 3.48868149 1 [/CIF]
Eu2MnTc
Fm-3m
225
cubic
m-3m
8,951.26875
false
[CIF] data_Hf2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69860168 _cell_length_b 5.69860168 _cell_length_c 5.69860168 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2As _chemical_formula_sum 'Hf4 As2' _cell_volume 130.85487506 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 2.01475995 2.01475995 2.01475995 1 Hf Hf2 1 3.02213992 3.02213992 5.03689986 1 Hf Hf3 1 5.03689986 3.02213992 3.02213992 1 Hf Hf4 1 3.02213992 5.03689986 3.02213992 1 Hf Hf5 1 5.03689986 5.03689986 5.03689986 1 [/CIF]
As2Hf4
Fd-3m
227
cubic
m-3m
10,961.60123
false
[CIF] data_TaVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66202125 _cell_length_b 4.63760873 _cell_length_c 5.26171758 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVMo2 _chemical_formula_sum 'Ta1 V1 Mo2' _cell_volume 64.95807655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 1.33101063 2.31880437 5.23692858 1 Mo Mo1 1 0.00000000 0.00000000 1.32291008 1 Ta Ta2 1 1.33101063 2.31880437 2.64348039 1 V V3 1 0.00000000 0.00000000 3.95097485 1 [/CIF]
Mo2TaV
Pmm2
25
orthorhombic
mm2
10,833.941976
false
[CIF] data_Ti2AlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46475868 _cell_length_b 4.46475868 _cell_length_c 4.46475868 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlPt _chemical_formula_sum 'Ti2 Al1 Pt1' _cell_volume 62.93307802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 4.73559171 4.73559171 4.73559171 1 Ti Ti2 1 3.15706114 3.15706114 3.15706114 1 Ti Ti3 1 1.57853057 1.57853057 1.57853057 1 [/CIF]
AlPtTi2
F-43m
216
cubic
-43m
8,385.392321
false
[CIF] data_Mn5Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69718483 _cell_length_b 5.69718483 _cell_length_c 3.79028479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.88353127 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn5Sb _chemical_formula_sum 'Mn5 Sb1' _cell_volume 77.61616718 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 1.90721677 1.90818803 0.00000000 1 Mn Mn1 1 1.90721677 3.44340353 1.89514239 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 1.90721677 -3.44340353 1.89514239 1 Mn Mn4 1 1.90721677 -1.90818803 0.00000000 1 Sb Sb5 1 1.90721677 0.00000000 1.89514239 1 [/CIF]
Mn5Sb
Cmmm
65
orthorhombic
mmm
8,481.752069
false
[CIF] data_Nb2CoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99440920 _cell_length_b 3.99440920 _cell_length_c 3.80783218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CoRh _chemical_formula_sum 'Nb2 Co1 Rh1' _cell_volume 60.75512328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 1.99720460 1.90391609 1 Nb Nb2 1 1.99720460 0.00000000 1.90391609 1 Rh Rh3 1 1.99720460 1.99720460 0.00000000 1 [/CIF]
CoNb2Rh
P4/mmm
123
tetragonal
4/mmm
9,502.477005
false
[CIF] data_TlRu8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17658743 _cell_length_b 6.17658743 _cell_length_c 6.17658743 _cell_angle_alpha 95.66547962 _cell_angle_beta 95.66547962 _cell_angle_gamma 143.37522285 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlRu8 _chemical_formula_sum 'Tl1 Ru8' _cell_volume 133.45610799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 1.48015351 -1.48015351 1.94066978 1 Ru Ru1 1 -1.48015351 1.48015351 1.94066978 1 Ru Ru2 1 2.86195286 -0.00000000 0.00000000 1 Ru Ru3 1 1.48015351 1.48015351 1.94066978 1 Ru Ru4 1 -0.00000000 2.86195286 0.00000000 1 Ru Ru5 1 2.66617216 2.66617216 0.00000000 1 Ru Ru6 1 5.43069848 0.00000000 0.00000000 1 Ru Ru7 1 -0.00000000 5.43069848 0.00000000 1 Tl Tl8 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ru8Tl
I4/mmm
139
tetragonal
4/mmm
12,603.633863
false
[CIF] data_YCdIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33067124 _cell_length_b 4.33067124 _cell_length_c 3.89305164 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCdIr2 _chemical_formula_sum 'Y1 Cd1 Ir2' _cell_volume 73.01306755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.16533562 2.16533562 0.00000000 1 Ir Ir1 1 2.16533562 0.00000000 1.94652582 1 Ir Ir2 1 0.00000000 2.16533562 1.94652582 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdIr2Y
P4/mmm
123
tetragonal
4/mmm
13,321.754626
false
[CIF] data_LiSmB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31333298 _cell_length_b 4.31333298 _cell_length_c 4.31333298 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSmB2 _chemical_formula_sum 'Li1 Sm1 B2' _cell_volume 56.74452441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.52499350 1.52499350 1.52499350 1 B B1 1 4.57498050 4.57498050 4.57498050 1 Li Li2 1 -0.00000000 -0.00000000 0.00000000 1 Sm Sm3 1 3.04998700 3.04998700 3.04998700 1 [/CIF]
B2LiSm
Fm-3m
225
cubic
m-3m
5,235.899578
false
[CIF] data_LiMn2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73555495 _cell_length_b 4.73555495 _cell_length_c 2.55850755 _cell_angle_alpha 91.09312586 _cell_angle_beta 91.09312586 _cell_angle_gamma 121.39909569 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2Pt _chemical_formula_sum 'Li1 Mn2 Pt1' _cell_volume 48.93637431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 1.10889687 2.06485683 1.27828142 1 Mn Mn2 1 1.10889687 -2.06485684 1.27828142 1 Pt Pt3 1 2.31753008 0.00000000 0.00000000 1 [/CIF]
LiMn2Pt
C2/m
12
monoclinic
2/m
10,583.619081
false
[CIF] data_WCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81905726 _cell_length_b 2.81905726 _cell_length_c 4.09806180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WCl _chemical_formula_sum 'W1 Cl1' _cell_volume 32.56764060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 1.40952863 1.40952863 2.04903090 1 [/CIF]
ClW
P4/mmm
123
tetragonal
4/mmm
11,181.178213
false
[CIF] data_LiGeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15471140 _cell_length_b 7.15471140 _cell_length_c 7.15471140 _cell_angle_alpha 154.71227178 _cell_angle_beta 154.71227178 _cell_angle_gamma 36.06514885 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGeTe _chemical_formula_sum 'Li1 Ge1 Te1' _cell_volume 66.74449622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 -0.00000000 0.00000000 13.19740267 1 Li Li1 1 -0.00000000 0.00000000 4.57959368 1 Te Te2 1 -0.00000000 0.00000000 9.43611093 1 [/CIF]
GeLiTe
I4mm
107
tetragonal
4mm
5,154.546205
false
[CIF] data_In2BiTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30260359 _cell_length_b 6.17275034 _cell_length_c 5.97324778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.41709989 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2BiTe _chemical_formula_sum 'In2 Bi1 Te1' _cell_volume 121.76828331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.76285927 3.08637517 4.99468585 1 In In1 1 3.08829018 0.00000000 5.54901681 1 In In2 1 0.91751447 3.08637517 1.97341045 1 Te Te3 1 1.37913636 0.00000000 2.41561069 1 [/CIF]
BiIn2Te
Pm
6
monoclinic
m
7,721.423238
false
[CIF] data_Y2TcCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95804032 _cell_length_b 4.95804032 _cell_length_c 4.95804032 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TcCl _chemical_formula_sum 'Y2 Tc1 Cl1' _cell_volume 86.18172136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 1.75293197 1.75293197 1.75293196 1 Y Y2 1 3.50586393 3.50586393 3.50586393 1 Y Y3 1 5.25879590 5.25879590 5.25879590 1 [/CIF]
ClTcY2
F-43m
216
cubic
-43m
6,014.871445
false
[CIF] data_CuBi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95406716 _cell_length_b 4.95406716 _cell_length_c 4.95406716 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBi2Rh _chemical_formula_sum 'Cu1 Bi2 Rh1' _cell_volume 85.97470026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.50305448 3.50305448 3.50305448 1 Bi Bi1 1 5.25458172 5.25458172 5.25458172 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.75152724 1.75152724 1.75152724 1 [/CIF]
Bi2CuRh
F-43m
216
cubic
-43m
11,287.500302
false
[CIF] data_Al2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48887112 _cell_length_b 4.84063520 _cell_length_c 7.41938270 _cell_angle_alpha 59.57630720 _cell_angle_beta 40.03614289 _cell_angle_gamma 80.38754991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Ni3 _chemical_formula_sum 'Al4 Ni6' _cell_volume 118.59328268 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 6.10405814 5.42724698 2.87691344 1 Al Al1 1 2.42513178 6.71531774 2.87691344 1 Al Al2 1 3.97176066 9.75095892 1.73181749 1 Al Al3 1 4.55742926 2.39160580 1.73181749 1 Ni Ni4 1 3.89383470 4.82349486 1.85002586 1 Ni Ni5 1 4.63535522 7.31906986 1.85002586 1 Ni Ni6 1 6.02613218 10.35471104 2.99512181 1 Ni Ni7 1 6.76765270 7.85913604 2.99512181 1 Ni Ni8 1 4.26459496 6.07128236 4.28727258 1 Ni Ni9 1 2.13229748 3.03564118 0.85198473 1 [/CIF]
Al4Ni6
Fdd2
43
orthorhombic
mm2
6,442.116116
false
[CIF] data_CsPm2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44689178 _cell_length_b 5.44689178 _cell_length_c 5.44689178 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPm2Be _chemical_formula_sum 'Cs1 Pm2 Be1' _cell_volume 114.26974080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 3.85153411 3.85153411 3.85153411 1 Pm Pm2 1 5.77730117 5.77730117 5.77730117 1 Pm Pm3 1 1.92576706 1.92576706 1.92576706 1 [/CIF]
BeCsPm2
Fm-3m
225
cubic
m-3m
6,276.518172
false
[CIF] data_HfFeCuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38269400 _cell_length_b 4.38269400 _cell_length_c 4.38269400 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfFeCuPt _chemical_formula_sum 'Hf1 Fe1 Cu1 Pt1' _cell_volume 59.52624000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 3.09903265 3.09903265 3.09903265 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 4.64854897 4.64854898 4.64854898 1 Pt Pt3 1 1.54951632 1.54951632 1.54951632 1 [/CIF]
CuFeHfPt
F-43m
216
cubic
-43m
13,751.710858
false
[CIF] data_MgZrZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56449943 _cell_length_b 4.56449943 _cell_length_c 4.56449943 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrZnCu _chemical_formula_sum 'Mg1 Zr1 Zn1 Cu1' _cell_volume 67.24569304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 3.22758850 3.22758850 3.22758850 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 4.84138275 4.84138275 4.84138275 1 Zr Zr3 1 1.61379425 1.61379425 1.61379425 1 [/CIF]
CuMgZnZr
F-43m
216
cubic
-43m
6,036.476972
false
[CIF] data_Ca2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95317275 _cell_length_b 5.95317275 _cell_length_c 5.95317275 _cell_angle_alpha 105.97288524 _cell_angle_beta 105.97288524 _cell_angle_gamma 116.72027916 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Pt _chemical_formula_sum 'Ca4 Pt2' _cell_volume 160.44068640 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 2.29117455 1.29265914 0.00000000 1 Ca Ca1 1 2.29117455 -1.29265914 3.12290537 1 Ca Ca2 1 1.29265914 4.87649283 -0.00000000 1 Ca Ca3 1 1.29265914 2.29117455 3.12290537 1 Pt Pt4 1 0.00000000 0.00000000 1.56145269 1 Pt Pt5 1 0.00000000 0.00000000 4.68435806 1 [/CIF]
Ca4Pt2
I4/mcm
140
tetragonal
4/mmm
5,697.392388
false
[CIF] data_GdNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41697567 _cell_length_b 3.41697567 _cell_length_c 3.41697567 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdNi _chemical_formula_sum 'Gd1 Ni1' _cell_volume 39.89566050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 1.70848784 1.70848784 1.70848784 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GdNi
Pm-3m
221
cubic
m-3m
8,988.0064
false
[CIF] data_Tl2PbBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60214734 _cell_length_b 5.60214734 _cell_length_c 5.60214734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2PbBr _chemical_formula_sum 'Tl2 Pb1 Br1' _cell_volume 124.32216990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 3.96131637 3.96131637 3.96131637 1 Tl Tl2 1 1.98065819 1.98065819 1.98065818 1 Tl Tl3 1 5.94197456 5.94197456 5.94197456 1 [/CIF]
BrPbTl2
Fm-3m
225
cubic
m-3m
9,294.563612
false
[CIF] data_CuMoPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64404768 _cell_length_b 5.64404768 _cell_length_c 5.64404768 _cell_angle_alpha 137.43879231 _cell_angle_beta 137.43879231 _cell_angle_gamma 61.76361055 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMoPb2 _chemical_formula_sum 'Cu1 Mo1 Pb2' _cell_volume 81.30070247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 2.04842700 -0.00000000 2.42193971 1 Pb Pb2 1 0.00000000 -0.00000000 4.84387942 1 Pb Pb3 1 0.00000000 2.04842700 2.42193971 1 [/CIF]
CuMoPb2
I-4m2
119
tetragonal
-42m
11,721.833941
false
[CIF] data_Ca2ZrAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62831322 _cell_length_b 3.62831322 _cell_length_c 8.72039098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ZrAs _chemical_formula_sum 'Ca2 Zr1 As1' _cell_volume 114.80095445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 6.11954239 1 Ca Ca1 1 1.81415661 1.81415661 8.12068838 1 Ca Ca2 1 0.00000000 0.00000000 2.58155725 1 Zr Zr3 1 1.81415661 1.81415661 4.97918942 1 [/CIF]
AsCa2Zr
P4mm
99
tetragonal
4mm
3,562.651965
false
[CIF] data_BaZr2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49114429 _cell_length_b 3.42442460 _cell_length_c 8.81802284 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.53577277 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZr2Ir _chemical_formula_sum 'Ba1 Zr2 Ir1' _cell_volume 105.38300885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 -0.11816628 0.00000000 4.40742765 1 Zr Zr2 1 1.47784717 1.71221230 5.86300972 1 Zr Zr3 1 1.77696457 1.71221230 2.95184558 1 [/CIF]
BaIrZr2
P2/m
10
monoclinic
2/m
8,067.550235
false
[CIF] data_Ru2Cl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45951215 _cell_length_b 4.45951215 _cell_length_c 6.85508398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2Cl3 _chemical_formula_sum 'Ru2 Cl3' _cell_volume 118.06416875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Cl Cl1 1 2.22975607 1.28735027 4.86519027 1 Cl Cl2 1 0.00000000 2.57470054 1.98989371 1 Ru Ru3 1 2.22975607 1.28735027 0.61523323 1 Ru Ru4 1 0.00000000 2.57470054 6.23985075 1 [/CIF]
Cl3Ru2
P-3m1
164
trigonal
-3m
4,338.950991
false
[CIF] data_K2CoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07268867 _cell_length_b 5.14633277 _cell_length_c 5.59875386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CoSb _chemical_formula_sum 'K2 Co1 Sb1' _cell_volume 117.34658416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 2.03634433 2.57316638 1.38954386 1 K K2 1 2.03634433 2.57316638 4.20921000 1 Sb Sb3 1 0.00000000 0.00000000 2.79937693 1 [/CIF]
CoK2Sb
Pmmm
47
orthorhombic
mmm
3,663.477907
false
[CIF] data_Mg2FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90506310 _cell_length_b 2.90506310 _cell_length_c 7.64270630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2FeCu _chemical_formula_sum 'Mg2 Fe1 Cu1' _cell_volume 64.49979151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.45253155 1.45253155 4.01835147 1 Fe Fe1 1 0.00000000 0.00000000 5.49902593 1 Mg Mg2 1 1.45253155 1.45253155 7.36037946 1 Mg Mg3 1 0.00000000 0.00000000 2.22900890 1 [/CIF]
CuFeMg2
P4mm
99
tetragonal
4mm
4,325.167461
false
[CIF] data_LaMnCdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79749162 _cell_length_b 4.79749162 _cell_length_c 4.79749162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnCdMo _chemical_formula_sum 'La1 Mn1 Cd1 Mo1' _cell_volume 78.07781977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.08850829 5.08850829 5.08850829 1 La La1 1 3.39233886 3.39233886 3.39233886 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 1.69616943 1.69616943 1.69616943 1 [/CIF]
CdLaMnMo
F-43m
216
cubic
-43m
8,554.195254
false
[CIF] data_NiRhSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12035150 _cell_length_b 5.05424593 _cell_length_c 3.01082455 _cell_angle_alpha 73.99319855 _cell_angle_beta 71.58968319 _cell_angle_gamma 34.41711826 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiRhSe _chemical_formula_sum 'Ni1 Rh1 Se1' _cell_volume 41.76982445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 2.04847101 2.20654277 9.11373973 1 Rh Rh1 1 2.04847101 2.20654277 6.21278810 1 Se Se2 1 2.04847101 2.20654277 3.15553633 1 [/CIF]
NiRhSe
Fmm2
42
orthorhombic
mm2
9,563.302134
false
[CIF] data_LaCdRePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91479129 _cell_length_b 4.91479129 _cell_length_c 4.91479129 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCdRePt _chemical_formula_sum 'La1 Cd1 Re1 Pt1' _cell_volume 83.94604548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 5.21292337 5.21292337 5.21292337 1 Pt Pt2 1 1.73764112 1.73764112 1.73764112 1 Re Re3 1 3.47528225 3.47528225 3.47528225 1 [/CIF]
CdLaPtRe
F-43m
216
cubic
-43m
12,513.626005
false
[CIF] data_AlTl2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41320783 _cell_length_b 5.41320783 _cell_length_c 3.83382261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTl2Pb _chemical_formula_sum 'Al1 Tl2 Pb1' _cell_volume 112.34181006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 2.70660392 2.70660392 0.00000000 1 Tl Tl2 1 2.70660392 0.00000000 1.91691130 1 Tl Tl3 1 0.00000000 2.70660392 1.91691130 1 [/CIF]
AlPbTl2
P4/mmm
123
tetragonal
4/mmm
9,503.500979
false
[CIF] data_Bi2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83071040 _cell_length_b 4.83071040 _cell_length_c 3.59399176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2PtW _chemical_formula_sum 'Bi2 Pt1 W1' _cell_volume 83.86853976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 2.41535520 1.79699588 1 Bi Bi1 1 2.41535520 0.00000000 1.79699588 1 Pt Pt2 1 2.41535520 2.41535520 0.00000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2PtW
P4/mmm
123
tetragonal
4/mmm
15,777.781157
false
[CIF] data_NbAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39491899 _cell_length_b 3.39491899 _cell_length_c 3.52444623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAs _chemical_formula_sum 'Nb1 As1' _cell_volume 35.17874574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 1.69745948 0.98002871 1.76222312 1 [/CIF]
AsNb
P-6m2
187
hexagonal
-6m2
7,922.008239
false
[CIF] data_MgFeAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54634070 _cell_length_b 4.54634070 _cell_length_c 3.26844847 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeAs2 _chemical_formula_sum 'Mg1 Fe1 As2' _cell_volume 67.55626009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 2.27317035 1.63422424 1 As As1 1 2.27317035 0.00000000 1.63422424 1 Fe Fe2 1 2.27317035 2.27317035 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2FeMg
P4/mmm
123
tetragonal
4/mmm
5,653.253942
false
[CIF] data_ZrZn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99411180 _cell_length_b 2.99411180 _cell_length_c 7.00579072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.66960537 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZn2Cu _chemical_formula_sum 'Zr1 Zn2 Cu1' _cell_volume 62.77818707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 2.08608604 0.00000000 1.47377982 1 Zn Zn2 1 2.08608604 0.00000000 5.53201090 1 Zr Zr3 1 0.00000000 0.00000000 3.50289536 1 [/CIF]
CuZn2Zr
Cmmm
65
orthorhombic
mmm
7,552.523286
false
[CIF] data_TcSbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05634291 _cell_length_b 9.05634291 _cell_length_c 9.05634291 _cell_angle_alpha 18.91385237 _cell_angle_beta 18.91385237 _cell_angle_gamma 18.91385237 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcSbMo2 _chemical_formula_sum 'Tc1 Sb1 Mo2' _cell_volume 68.20183953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 -0.00000000 0.00000000 19.88450655 1 Mo Mo1 1 -0.00000000 0.00000000 6.79106196 1 Sb Sb2 1 0.00000000 0.00000000 13.33778426 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo2SbTc
R-3m
166
trigonal
-3m
10,045.410917
false
[CIF] data_ZrC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97230837 _cell_length_b 6.26808173 _cell_length_c 6.00206304 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrC _chemical_formula_sum 'Zr12 C12' _cell_volume 337.55099666 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 7.05807517 0.99902216 1.50051576 1 C C1 1 1.91423320 5.26905957 4.50154728 1 C C2 1 1.91423320 4.13306303 1.50051576 1 C C3 1 7.05807517 2.13501870 4.50154728 1 C C4 1 4.93036887 3.42256418 1.50051576 1 C C5 1 4.04193950 2.84551755 4.50154728 1 C C6 1 4.04193950 0.28852331 1.50051576 1 C C7 1 4.93036887 5.97955842 4.50154728 1 C C8 1 8.09018394 4.70106130 0.00000000 1 C C9 1 0.88212443 1.56702043 3.00103152 1 C C10 1 0.88212443 1.56702043 0.00000000 1 C C11 1 8.09018394 4.70106130 3.00103152 1 Zr Zr12 1 8.42881178 2.69239634 1.50051576 1 Zr Zr13 1 0.54349659 3.57568539 4.50154728 1 Zr Zr14 1 0.54349659 5.82643720 1.50051576 1 Zr Zr15 1 8.42881178 0.44164453 4.50154728 1 Zr Zr16 1 6.46751963 5.22021178 1.50051576 1 Zr Zr17 1 2.50478874 1.04786995 4.50154728 1 Zr Zr18 1 2.50478874 2.08617092 1.50051576 1 Zr Zr19 1 6.46751963 4.18191081 4.50154728 1 Zr Zr20 1 3.59077317 4.70106130 0.00000000 1 Zr Zr21 1 5.38153520 1.56702043 3.00103152 1 Zr Zr22 1 5.38153520 1.56702043 0.00000000 1 Zr Zr23 1 3.59077317 4.70106130 3.00103152 1 [/CIF]
C12Zr12
Pbcm
57
orthorhombic
mmm
6,094.199244
false
[CIF] data_HfZn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86789796 _cell_length_b 4.86789796 _cell_length_c 4.86789796 _cell_angle_alpha 131.68666295 _cell_angle_beta 131.68666295 _cell_angle_gamma 70.72436117 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZn2Ru _chemical_formula_sum 'Hf1 Zn2 Ru1' _cell_volume 63.01663132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.99210498 0.00000000 1.98490970 1 Ru Ru1 1 -0.00000000 0.00000000 3.96981940 1 Zn Zn2 1 -0.00000000 1.99210498 1.98490970 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfRuZn2
I-4m2
119
tetragonal
-42m
10,812.262978
false
[CIF] data_AgHgSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95879576 _cell_length_b 4.95879576 _cell_length_c 4.95879576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHgSe2 _chemical_formula_sum 'Ag1 Hg1 Se2' _cell_volume 86.22112126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.50639811 3.50639811 3.50639811 1 Hg Hg1 1 5.25959717 5.25959717 5.25959717 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 1.75319906 1.75319906 1.75319906 1 [/CIF]
AgHgSe2
F-43m
216
cubic
-43m
8,982.012871
false
[CIF] data_CeTh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99060900 _cell_length_b 4.99060900 _cell_length_c 4.99060900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeTh3 _chemical_formula_sum 'Ce1 Th3' _cell_volume 124.29699704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Th Th1 1 0.00000000 2.49530450 2.49530450 1 Th Th2 1 2.49530450 0.00000000 2.49530450 1 Th Th3 1 2.49530450 2.49530450 0.00000000 1 [/CIF]
CeTh3
Pm-3m
221
cubic
m-3m
11,171.572248
false
[CIF] data_BeCrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82664550 _cell_length_b 3.82664550 _cell_length_c 3.82664550 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrRh _chemical_formula_sum 'Be1 Cr1 Rh1' _cell_volume 39.62230114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 4.05877047 4.05877047 4.05877047 1 Rh Rh2 1 1.35292349 1.35292349 1.35292349 1 [/CIF]
BeCrRh
F-43m
216
cubic
-43m
6,869.495985
false
[CIF] data_LaMgTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78138921 _cell_length_b 4.78138921 _cell_length_c 4.78138921 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgTc2 _chemical_formula_sum 'La1 Mg1 Tc2' _cell_volume 77.29426885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.69047637 1.69047637 1.69047637 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 5.07142910 5.07142910 5.07142910 1 Tc Tc3 1 3.38095273 3.38095273 3.38095273 1 [/CIF]
LaMgTc2
F-43m
216
cubic
-43m
7,756.045651
false
[CIF] data_LiCr2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51881397 _cell_length_b 4.51881397 _cell_length_c 4.51881397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr2Ag _chemical_formula_sum 'Li1 Cr2 Ag1' _cell_volume 65.24667577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.19528400 3.19528400 3.19528400 1 Cr Cr1 1 4.79292600 4.79292600 4.79292600 1 Cr Cr2 1 1.59764200 1.59764200 1.59764200 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCr2Li
Fm-3m
225
cubic
m-3m
5,568.533082
false
[CIF] data_Hf2SiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17530255 _cell_length_b 3.75619561 _cell_length_c 6.62276179 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.14610070 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2SiHg _chemical_formula_sum 'Hf2 Si1 Hg1' _cell_volume 78.37647892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.20868354 1.87809780 1.47257825 1 Hf Hf1 1 1.14274826 1.87809780 5.09873903 1 Hg Hg2 1 -0.41193537 0.00000000 3.28565864 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2HgSi
P2/m
10
monoclinic
2/m
12,408.108283
false
[CIF] data_BWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13746714 _cell_length_b 4.13746714 _cell_length_c 4.13746714 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BWAu _chemical_formula_sum 'B1 W1 Au1' _cell_volume 50.08280843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.92563107 2.92563107 2.92563107 1 B B1 1 -0.00000000 -0.00000000 -0.00000000 1 W W2 1 1.46281554 1.46281554 1.46281554 1 [/CIF]
AuBW
F-43m
216
cubic
-43m
12,984.42106
false
[CIF] data_InCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07909896 _cell_length_b 3.07909896 _cell_length_c 6.25224505 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuPd _chemical_formula_sum 'In1 Cu1 Pd1' _cell_volume 51.33504146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 6.18869898 1 In In1 1 1.53954948 0.88885931 2.07732374 1 Pd Pd2 1 0.00000000 1.77771861 4.23846744 1 [/CIF]
CuInPd
P3m1
156
trigonal
3m
9,211.932903
false
[CIF] data_TcC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67786372 _cell_length_b 2.67786372 _cell_length_c 2.67786372 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcC _chemical_formula_sum 'Tc1 C1' _cell_volume 19.20283783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 1.33893186 1.33893186 1.33893186 1 [/CIF]
CTc
Pm-3m
221
cubic
m-3m
9,591.386816
false
[CIF] data_Al2SnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97725180 _cell_length_b 2.97725180 _cell_length_c 8.11307096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2SnRh _chemical_formula_sum 'Al2 Sn1 Rh1' _cell_volume 71.91449043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.48862590 1.48862590 6.57773986 1 Al Al1 1 1.48862590 1.48862590 1.53533110 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 4.05653548 1 [/CIF]
Al2RhSn
P4/mmm
123
tetragonal
4/mmm
6,363.237654
false
[CIF] data_ZnPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35057012 _cell_length_b 3.35057012 _cell_length_c 6.41241767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPtPb _chemical_formula_sum 'Zn1 Pt1 Pb1' _cell_volume 62.34330992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 1.67528508 0.96722627 0.10869856 1 Pt Pt1 1 0.00000002 1.93445255 2.29654211 1 Zn Zn2 1 0.00000000 0.00000000 4.00717700 1 [/CIF]
PbPtZn
P3m1
156
trigonal
3m
12,456.418226
false
[CIF] data_LaMgNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75712306 _cell_length_b 3.75712306 _cell_length_c 6.23441037 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgNb2 _chemical_formula_sum 'La1 Mg1 Nb2' _cell_volume 88.00477274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 3.11720518 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 1.87856153 1.87856153 1.30990062 1 Nb Nb3 1 1.87856153 1.87856153 4.92450975 1 [/CIF]
LaMgNb2
P4/mmm
123
tetragonal
4/mmm
6,585.628148
false
[CIF] data_K2HfSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13111433 _cell_length_b 7.13111433 _cell_length_c 5.81525732 _cell_angle_alpha 97.92493004 _cell_angle_beta 97.92493004 _cell_angle_gamma 26.68171083 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2HfSc _chemical_formula_sum 'K2 Hf1 Sc1' _cell_volume 131.44932869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 6.52666922 -0.00000000 2.87828994 1 K K1 1 10.20675507 -0.00000000 1.44791166 1 K K2 1 2.84658338 -0.00000000 4.30866821 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfK2Sc
C2/m
12
monoclinic
2/m
3,810.511475
false
[CIF] data_HfGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44891251 _cell_length_b 4.44891251 _cell_length_c 4.44891251 _cell_angle_alpha 117.88620200 _cell_angle_beta 117.22191869 _cell_angle_gamma 94.29230984 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGa2 _chemical_formula_sum 'Hf1 Ga2' _cell_volume 64.36945185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.00000000 2.31719988 1.46115625 1 Ga Ga1 1 2.29514526 0.00000000 1.56468504 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga4Hf2
Immm
71
orthorhombic
mmm
8,201.796559
false
[CIF] data_BaLiFeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70679585 _cell_length_b 4.70679585 _cell_length_c 4.70679585 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiFeRu _chemical_formula_sum 'Ba1 Li1 Fe1 Ru1' _cell_volume 73.73286112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 4.99231089 4.99231089 4.99231089 1 Fe Fe1 1 3.32820726 3.32820726 3.32820726 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 1.66410363 1.66410363 1.66410363 1 [/CIF]
BaFeLiRu
F-43m
216
cubic
-43m
6,782.947659
false
[CIF] data_Hf2TiZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19399680 _cell_length_b 5.19399680 _cell_length_c 5.19399680 _cell_angle_alpha 132.28488514 _cell_angle_beta 132.28488514 _cell_angle_gamma 69.77945225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TiZn _chemical_formula_sum 'Hf2 Ti1 Zn1' _cell_volume 75.20970123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 2.10078592 2.13019951 1 Hf Hf1 1 2.10078592 0.00000000 2.13019951 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 4.26039902 1 [/CIF]
Hf2TiZn
I4/mmm
139
tetragonal
4/mmm
10,382.042355
false
[CIF] data_NaSr2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79598035 _cell_length_b 5.79598035 _cell_length_c 4.24585780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSr2Zn _chemical_formula_sum 'Na1 Sr2 Zn1' _cell_volume 142.63274939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.00000000 2.89799017 2.12292890 1 Sr Sr2 1 2.89799017 0.00000000 2.12292890 1 Zn Zn3 1 2.89799017 2.89799017 0.00000000 1 [/CIF]
NaSr2Zn
P4/mmm
123
tetragonal
4/mmm
3,068.960825
false
[CIF] data_Al7Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22368404 _cell_length_b 5.22368404 _cell_length_c 8.90954544 _cell_angle_alpha 115.23940182 _cell_angle_beta 115.23940182 _cell_angle_gamma 35.09680123 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al7Fe _chemical_formula_sum 'Al7 Fe1' _cell_volume 125.02350000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.99611746 -0.00000000 2.98835239 1 Al Al1 1 3.98446985 -0.00000000 1.99223493 1 Al Al2 1 6.97282224 -0.00000000 0.99611746 1 Al Al3 1 -0.00000000 -0.00000000 0.00000000 1 Al Al4 1 -0.99611746 -0.00000000 6.97282224 1 Al Al5 1 1.99223493 -0.00000000 5.97670478 1 Al Al6 1 4.98058731 -0.00000000 4.98058731 1 Fe Fe7 1 -1.99223493 0.00000000 3.98446985 1 [/CIF]
Al7Fe
C2/m
12
monoclinic
2/m
3,250.269722
false
[CIF] data_Li2TePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57810911 _cell_length_b 3.57810911 _cell_length_c 6.89624106 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.90382267 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TePb _chemical_formula_sum 'Li2 Te1 Pb1' _cell_volume 88.28065677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 2.51007092 0.00000000 1.46261122 1 Li Li1 1 2.51007092 0.00000000 5.43362984 1 Pb Pb2 1 0.00000000 0.00000000 3.44812053 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2PbTe
Cmmm
65
orthorhombic
mmm
6,558.629081
false
[CIF] data_MnIn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90833280 _cell_length_b 2.90833280 _cell_length_c 8.42355714 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnIn2Ir _chemical_formula_sum 'Mn1 In2 Ir1' _cell_volume 71.24981298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.45416640 1.45416640 7.99943500 1 In In1 1 0.00000000 0.00000000 2.43765016 1 Ir Ir2 1 1.45416640 1.45416640 4.57238945 1 Mn Mn3 1 0.00000000 0.00000000 6.04941825 1 [/CIF]
In2IrMn
P4mm
99
tetragonal
4mm
11,112.031368
false
[CIF] data_TaBe2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36892627 _cell_length_b 4.36892627 _cell_length_c 4.36892627 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe2Tl _chemical_formula_sum 'Ta1 Be2 Tl1' _cell_volume 58.96701561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 4.63394608 4.63394608 4.63394608 1 Be Be1 1 1.54464870 1.54464870 1.54464870 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.08929739 3.08929739 3.08929739 1 [/CIF]
Be2TaTl
Fm-3m
225
cubic
m-3m
11,358.683013
false
[CIF] data_CsTbCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72585434 _cell_length_b 5.72585434 _cell_length_c 5.72585434 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbCd2 _chemical_formula_sum 'Cs1 Tb1 Cd2' _cell_volume 132.74124591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 6.07318565 6.07318565 6.07318565 1 Cd Cd1 1 2.02439522 2.02439522 2.02439522 1 Cs Cs2 1 0.00000000 0.00000000 0.00000000 1 Tb Tb3 1 4.04879043 4.04879043 4.04879043 1 [/CIF]
Cd2CsTb
Fm-3m
225
cubic
m-3m
6,463.116686
false
[CIF] data_NaAl2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33690195 _cell_length_b 4.33690195 _cell_length_c 5.30700287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAl2Cl _chemical_formula_sum 'Na1 Al2 Cl1' _cell_volume 99.81792319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.16845097 2.16845097 1.32485644 1 Al Al1 1 2.16845097 2.16845097 3.98214643 1 Cl Cl2 1 0.00000000 0.00000000 2.65350143 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2ClNa
P4/mmm
123
tetragonal
4/mmm
1,869.947735
false
[CIF] data_ZrAl5Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97402051 _cell_length_b 3.97402051 _cell_length_c 8.04631427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAl5Si _chemical_formula_sum 'Zr1 Al5 Si1' _cell_volume 127.07414592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 1.98701026 0.00000000 2.19670833 1 Al Al2 1 0.00000000 1.98701026 2.19670833 1 Al Al3 1 1.98701026 0.00000000 5.84960594 1 Al Al4 1 0.00000000 1.98701026 5.84960594 1 Si Si5 1 1.98701026 1.98701026 4.02315713 1 Zr Zr6 1 1.98701026 1.98701026 0.00000000 1 [/CIF]
Al5SiZr
P4/mmm
123
tetragonal
4/mmm
3,321.978498
false
[CIF] data_Ca3VN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73127948 _cell_length_b 6.73127948 _cell_length_c 5.08715800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.33583518 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3VN3 _chemical_formula_sum 'Ca6 V2 N6' _cell_volume 226.00314763 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 2.44907688 1.19809406 3.81536850 1 Ca Ca1 1 6.08368255 -1.19809406 1.27178950 1 Ca Ca2 1 4.26637971 -4.07598666 1.27178950 1 Ca Ca3 1 4.26637971 4.07598666 3.81536850 1 Ca Ca4 1 2.44907688 -1.19809406 1.27178950 1 Ca Ca5 1 6.08368255 1.19809406 3.81536850 1 V V6 1 4.26637971 2.05791879 1.27178950 1 V V7 1 4.26637971 -2.05791879 3.81536850 1 N N8 1 2.62026963 -1.28812566 3.81536850 1 N N9 1 5.91248979 1.28812566 1.27178950 1 N N10 1 4.26637971 -3.88475021 3.81536850 1 N N11 1 4.26637971 3.88475021 1.27178950 1 N N12 1 5.91248979 -1.28812566 3.81536850 1 N N13 1 2.62026963 1.28812566 1.27178950 1 [/CIF]
Ca6N6V2
Cmcm
63
orthorhombic
mmm
3,132.873381
false
[CIF] data_Co2RePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35104696 _cell_length_b 4.35104696 _cell_length_c 4.35104696 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2RePb _chemical_formula_sum 'Co2 Re1 Pb1' _cell_volume 58.24602786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.53832741 1.53832741 1.53832741 1 Co Co1 1 4.61498222 4.61498222 4.61498222 1 Pb Pb2 1 3.07665481 3.07665481 3.07665481 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2PbRe
Fm-3m
225
cubic
m-3m
14,575.919921
false